GENERAL INFO

Title: 000229876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N3O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -663.639356736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7633 4.7081 -3.7554 6.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3125 -79.4673 -80.9557 22.2780 -4.0446 -2.4272

JOB |

Energies

Energy Value Units
SCF Done: -663.639361863 Eh
Zero-point correction 0.206312 Eh
Thermal correction to Energy 0.222001 Eh
Thermal correction to Enthalpy 0.222945 Eh
Thermal correction to Gibbs Free Energy 0.160482 Eh
Sum of electronic and zero-point Energies -663.433050 Eh
Sum of electronic and thermal Energies -663.417361 Eh
Sum of electronic and thermal Enthalpies -663.416417 Eh
Sum of electronic and thermal Free Energies -663.478880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7352 4.8681 -3.5515 6.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4570 -79.6176 -81.5577 22.5612 -3.1909 -1.9702

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